Gaussian 09 GINC-KIMIK2131 CBGUSER 000018218 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.1263095999999 0 1 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22669.inp" -scrdir="/scratch/" chk=000018218.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 6 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 7 8 23 7 9 7 10 17 18 9 19 20 21 22 11 12 14 24 15 25 14 15 16 26 27 1.366 1.366 1.3648 1.3619 1.4316 1.0126 1.3089 1.4955 1.4936 1.5019 1.0968 1.0967 1.5362 1.0938 1.0937 1.0952 1.0951 1.3895 1.3896 1.3948 1.0865 1.3949 1.0864 1.3949 1.3949 1.4914 1.0866 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 7 8 7 7 7 7 10 10 17 4 4 5 4 4 4 9 9 19 5 5 5 8 8 21 6 6 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 23 23 9 10 17 18 17 18 18 5 6 6 9 19 20 19 20 20 8 21 22 21 22 22 11 12 12 14 24 24 15 25 25 15 16 16 13 26 26 13 27 27 2 3 13 3 13 13 110.0615 126.1635 123.7421 103.8653 111.1126 109.2395 109.3123 110.338 110.3833 106.3309 116.8694 121.1564 121.9636 101.2554 111.2922 111.6941 111.4181 111.6161 109.3958 107.8865 109.2761 109.5389 110.9313 110.9552 108.2347 119.6172 119.6254 120.7574 119.6209 120.9903 119.3887 119.6253 121.0075 119.3672 119.9914 120.0294 119.9791 120.009 118.9251 121.0659 119.996 119.4706 120.5334 105.1022 105.552 113.6277 105.5571 113.5922 112.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 23 23 7 7 7 23 23 23 9 9 7 7 7 10 10 17 17 18 18 7 7 17 17 18 18 4 4 4 19 19 19 20 20 20 6 6 12 12 6 6 11 11 10 10 24 24 10 10 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 5 6 5 6 9 19 20 9 19 20 4 6 8 21 22 4 5 4 5 4 5 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 1 2 3 1 2 3 -0.5972 178.2393 -178.5682 0.2683 1.876 -116.6246 120.7847 179.9061 61.4055 -61.1852 -1.065 -179.8914 2.1965 -118.5043 123.0802 -87.0716 91.705 150.9658 -30.2576 34.997 -146.2264 -90.0459 90.0017 31.2753 -148.6771 148.5101 -31.4423 -2.4573 117.2017 -122.4519 115.9525 -124.3885 -4.0421 -121.4219 -1.7629 118.5834 -179.9512 0.1275 0.0006 -179.9207 179.9517 -0.0917 -0.0002 179.9564 -0.0107 -179.9789 179.9119 -0.0563 0.0098 179.9802 -179.9475 0.0229 0.0203 179.9878 -179.9987 -0.0312 -0.0198 -179.9899 179.9992 0.0291 0.0102 120.101 -119.954 179.9912 -59.918 60.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 153 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6204 LenP2D= 20854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00149 0.00203 0.00840 0.01205 0.01639 0.01699 0.01745 0.01895 0.02150 0.02162 0.02164 0.02182 0.02204 0.02298 0.02326 0.04570 0.04721 0.05166 0.05521 0.05649 0.06372 0.08236 0.08782 0.10004 0.10098 0.10453 0.10687 0.11615 0.13564 0.14098 0.15313 0.15997 0.16001 0.16018 0.19651 0.22019 0.22285 0.22818 0.23436 0.24149 0.24647 0.24909 0.25029 0.25080 0.25900 0.27482 0.29803 0.31019 0.32925 0.33717 0.33926 0.34077 0.34111 0.34216 0.34322 0.34476 0.35074 0.35191 0.35209 0.35242 0.35699 0.40233 0.42308 0.43046 0.43861 0.45757 0.46693 0.47003 0.47502 0.48463 0.49156 0.51807 0.52871 0.63088 RFO step: Lambda=-4.55697858D-08. 1 2 3 0.00224073 0.00000315 0.00000000 0.00000297 0.00000166 0.00000166 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.66853 2.69348 2.69106 2.64681 2.80117 1.92535 2.49224 2.84978 2.86050 2.88561 2.08666 2.09075 2.98040 2.09531 2.08701 2.08974 2.08536 2.68157 2.67993 2.66190 2.07108 2.66378 2.07132 2.67218 2.67414 2.83455 2.06736 2.06910 1.90746 2.15872 2.15056 1.85240 1.97979 1.85469 1.90918 1.92604 1.91717 1.87320 2.02203 2.10310 2.15781 1.75735 1.94353 1.94953 1.95635 1.96246 1.89324 1.86600 1.89600 1.91503 1.94480 1.96179 1.87947 2.09914 2.11264 2.07130 2.10992 2.07990 2.09336 2.11067 2.08777 2.08473 2.09821 2.11173 2.07324 2.08893 2.10178 2.09247 2.08732 2.09914 2.09673 1.85489 1.85559 1.97789 1.83249 1.96450 1.96751 -0.11562 3.04865 -2.88308 0.28119 0.17202 -1.90483 2.25859 2.94159 0.86474 -1.25503 -0.00833 3.10979 0.11999 -1.98078 2.25196 -1.06049 2.10561 3.10346 -0.01362 1.08644 -2.03065 -0.92728 2.23036 1.15147 -1.97407 -3.06981 0.08784 -0.17485 1.89443 -2.27720 1.89269 -2.32122 -0.20967 -2.25207 -0.18279 1.92876 -3.12667 0.01319 -0.00075 3.13911 3.12718 -0.00988 0.00139 -3.13567 -0.00156 3.13910 -3.14140 -0.00074 0.00028 -3.14126 3.13735 -0.00419 0.00325 -3.13741 -3.13835 0.00417 -0.00262 3.13892 3.13899 -0.00266 0.00832 2.11387 -2.10042 -3.13329 -1.02774 1.04116 0.00004 0.00003 -0.00004 -0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00005 -0.00011 -0.00013 -0.00014 -0.00004 0.00004 -0.00001 -0.00009 0.00006 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00028 0.00005 -0.00006 -0.00009 -0.00006 0.00016 -0.00009 0.00002 0.00008 0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00006 0.00002 0.00000 -0.00003 0.00011 0.00001 -0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00013 0.00011 -0.00002 0.00003 0.00021 0.00008 -0.00091 -0.00104 -0.00033 -0.00036 -0.00028 0.00085 0.00081 0.00089 0.00002 0.00016 -0.00024 -0.00039 -0.00023 -0.00292 -0.00306 -0.00271 -0.00285 -0.00285 -0.00299 0.00027 0.00072 0.00006 0.00052 0.00011 0.00057 0.00034 0.00042 0.00036 0.00033 0.00041 0.00035 0.00029 0.00037 0.00031 0.00048 0.00040 0.00003 -0.00005 -0.00046 -0.00025 -0.00001 0.00020 0.00003 -0.00008 0.00011 0.00000 -0.00008 0.00016 -0.00028 -0.00004 -0.00011 0.00000 -0.00013 -0.00003 0.00014 -0.00010 0.00016 -0.00008 -0.00027 -0.00037 -0.00023 -0.00029 -0.00039 -0.00025 0.00007 0.00008 -0.00005 -0.00008 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00010 0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00012 0.00002 -0.00002 -0.00004 -0.00002 -0.00008 0.00007 0.00009 -0.00006 0.00011 -0.00005 -0.00002 0.00002 0.00009 -0.00009 0.00004 -0.00004 -0.00006 -0.00006 0.00017 0.00001 0.00007 -0.00012 -0.00014 0.00011 0.00003 0.00000 -0.00004 0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00008 -0.00001 0.00010 -0.00009 0.00006 -0.00001 -0.00034 -0.00046 0.00017 0.00005 0.00058 0.00068 0.00065 0.00009 0.00020 0.00017 -0.00009 0.00003 0.00045 0.00051 0.00060 -0.00005 -0.00017 0.00009 -0.00004 0.00001 -0.00011 -0.00088 -0.00083 -0.00099 -0.00095 -0.00089 -0.00084 -0.00061 -0.00071 -0.00082 -0.00063 -0.00074 -0.00084 -0.00072 -0.00083 -0.00093 0.00012 0.00015 0.00008 0.00010 -0.00017 -0.00017 -0.00012 -0.00013 -0.00001 -0.00006 -0.00004 -0.00008 0.00010 -0.00002 0.00010 -0.00002 -0.00001 0.00003 0.00007 0.00011 -0.00003 0.00009 -0.00011 0.00001 -0.00131 -0.00130 -0.00137 -0.00123 -0.00122 -0.00129 0.00018 0.00003 -0.00016 -0.00022 -0.00011 -0.00004 0.00007 -0.00002 -0.00006 0.00006 -0.00002 -0.00002 -0.00008 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00025 -0.00006 -0.00004 -0.00010 -0.00011 0.00014 -0.00017 0.00008 0.00017 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00012 -0.00005 0.00006 -0.00010 -0.00003 -0.00006 0.00013 0.00012 0.00008 -0.00024 -0.00016 0.00011 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00007 0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00013 -0.00038 -0.00075 -0.00099 0.00025 0.00032 0.00037 0.00094 0.00101 0.00106 -0.00006 0.00019 0.00021 0.00012 0.00037 -0.00297 -0.00323 -0.00263 -0.00289 -0.00284 -0.00310 -0.00061 -0.00010 -0.00093 -0.00043 -0.00077 -0.00027 -0.00027 -0.00030 -0.00046 -0.00030 -0.00033 -0.00049 -0.00043 -0.00045 -0.00062 0.00060 0.00054 0.00011 0.00005 -0.00063 -0.00043 -0.00013 0.00007 0.00002 -0.00014 0.00007 -0.00008 0.00002 0.00014 -0.00018 -0.00006 -0.00013 0.00003 -0.00007 0.00009 0.00011 -0.00001 0.00005 -0.00007 -0.00158 -0.00167 -0.00160 -0.00152 -0.00161 -0.00154 2.66871 2.69351 2.69090 2.64660 2.80106 1.92531 2.49230 2.84976 2.86044 2.88567 2.08664 2.09073 2.98032 2.09536 2.08700 2.08979 2.08537 2.68156 2.67992 2.66187 2.07108 2.66380 2.07132 2.67219 2.67414 2.83454 2.06736 2.06910 1.90751 2.15898 2.15050 1.85235 1.97969 1.85458 1.90932 1.92587 1.91725 1.87337 2.02202 2.10316 2.15777 1.75734 1.94353 1.94965 1.95630 1.96252 1.89314 1.86596 1.89594 1.91517 1.94492 1.96187 1.87924 2.09898 2.11274 2.07134 2.10992 2.07987 2.09340 2.11063 2.08780 2.08475 2.09821 2.11176 2.07321 2.08893 2.10179 2.09247 2.08734 2.09915 2.09670 1.85482 1.85561 1.97786 1.83251 1.96454 1.96754 -0.11575 3.04828 -2.88382 0.28021 0.17227 -1.90451 2.25896 2.94253 0.86575 -1.25397 -0.00840 3.10998 0.12021 -1.98066 2.25233 -1.06347 2.10238 3.10083 -0.01651 1.08360 -2.03374 -0.92789 2.23026 1.15054 -1.97449 -3.07058 0.08757 -0.17512 1.89414 -2.27766 1.89239 -2.32155 -0.21016 -2.25250 -0.18324 1.92814 -3.12607 0.01373 -0.00064 3.13916 3.12656 -0.01030 0.00127 -3.13559 -0.00154 3.13897 -3.14133 -0.00082 0.00030 -3.14112 3.13717 -0.00425 0.00313 -3.13738 -3.13842 0.00425 -0.00251 3.13891 3.13904 -0.00273 0.00674 2.11220 -2.10202 -3.13481 -1.02935 1.03962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.008813 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 6 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 7 8 23 7 9 7 10 17 18 9 19 20 21 22 11 12 14 24 15 25 14 15 16 26 27 1.4121 1.4253 1.424 1.4006 1.4823 1.0189 1.3188 1.508 1.5137 1.527 1.1042 1.1064 1.5772 1.1088 1.1044 1.1058 1.1035 1.419 1.4182 1.4086 1.096 1.4096 1.0961 1.4141 1.4151 1.5 1.094 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 7 8 7 7 7 7 10 10 17 4 4 5 4 4 4 9 9 19 5 5 5 8 8 21 6 6 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 1 1 1 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 23 23 9 10 17 18 17 18 18 5 6 6 9 19 20 19 20 20 8 21 22 21 22 22 11 12 12 14 24 24 15 25 25 15 16 16 13 26 26 13 27 27 2 3 13 3 13 13 109.2895 123.6858 123.2183 106.1345 113.4337 106.2658 109.3879 110.3538 109.8457 107.3266 115.8539 120.4988 123.6336 100.6887 111.3562 111.7 112.0906 112.4405 108.4749 106.9137 108.6328 109.7233 111.4289 112.4021 107.6859 120.2716 121.0452 118.677 120.8897 119.1698 119.9404 120.9325 119.6206 119.4464 120.2188 120.9933 118.7879 119.6871 120.4231 119.8898 119.5946 120.2718 120.1336 106.2774 106.3176 113.3249 104.994 112.5575 112.7303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 23 23 7 7 7 23 23 23 9 9 7 7 7 10 10 17 17 18 18 7 7 17 17 18 18 4 4 4 19 19 19 20 20 20 6 6 12 12 6 6 11 11 10 10 24 24 10 10 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 8 8 7 7 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 5 6 5 6 9 19 20 9 19 20 4 6 8 21 22 4 5 4 5 4 5 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 14 24 14 24 15 25 15 25 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 1 2 3 1 2 -6.6245 174.6748 -165.1882 16.1112 9.8563 -109.1387 129.4077 168.5408 49.5459 -71.9077 -0.4775 178.1778 6.8751 -113.4905 129.0278 -60.7618 120.6427 177.8151 -0.7805 62.2481 -116.3474 -53.1295 127.7902 65.9746 -113.1057 -175.887 5.0327 -10.018 108.5429 -130.474 108.4431 -132.996 -12.013 -129.034 -10.4731 110.5099 -179.1449 0.7558 -0.043 179.8577 179.1745 -0.5659 0.0799 -179.6605 -0.0891 179.8574 -179.989 -0.0425 0.0158 -179.9811 179.7567 -0.2403 0.1863 -179.7605 -179.8145 0.2387 -0.15 179.8469 179.8508 -0.1523 0.4765 121.1157 -120.3451 -179.5242 -58.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168956 0.000000 2.174494 2.174531 0.000000 7.741962 7.145634 7.731432 0.000000 7.423592 7.407551 7.962478 2.275792 0.000000 6.443012 6.442088 6.422114 2.488085 2.452335 0.000000 7.110181 6.893608 7.300655 1.361901 1.308879 1.493629 0.000000 8.538786 7.887455 8.754764 1.431642 2.451004 3.711191 2.289545 0.000000 8.365371 8.069016 8.911005 2.295188 1.495487 3.665372 2.210836 1.536159 0.000000 4.978259 4.977234 4.958345 3.264632 3.275355 1.501889 2.470356 4.436599 4.431763 0.000000 4.132035 4.648134 4.631480 4.298620 3.628724 2.499783 3.292032 5.243771 4.887369 1.389466 0.000000 4.807988 4.309134 4.290319 3.584939 4.304427 2.499977 3.291822 4.817316 5.196279 1.389572 2.415848 0.000000 2.392378 2.391858 2.377719 5.552516 5.599665 4.281100 5.017010 6.521611 6.560028 2.779212 2.416068 2.416035 0.000000 2.737324 3.468216 3.454538 5.346740 4.848277 3.781534 4.515782 6.240965 5.967630 2.406648 1.394824 2.789563 1.394884 0.000000 3.679131 2.998614 2.981573 4.791910 5.372875 3.781821 4.515772 5.887298 6.223269 2.406890 2.789764 1.394935 1.394919 2.415935 0.000000 1.366043 1.365997 1.364783 6.929942 6.985473 5.772512 6.463145 7.820569 7.871351 4.270623 3.782116 3.781728 1.491412 2.500441 2.499839 0.000000 6.732872 7.055430 6.869049 3.330576 2.609760 1.096768 2.124485 4.385596 4.011640 2.145596 2.645169 3.353179 4.774128 4.013742 4.512036 6.238831 0.000000 7.052240 6.898457 6.706552 2.647949 3.273132 1.096688 2.125350 4.016011 4.285948 2.146104 3.352818 2.646862 4.774874 4.511884 4.015312 6.239466 1.755576 0.000000 8.367965 7.510207 8.612465 2.093636 3.172759 4.359058 3.019171 1.093819 2.187099 4.772869 5.517218 4.950734 6.456527 6.317770 5.829691 7.628976 5.139190 4.703171 0.000000 9.591796 8.897904 9.713184 2.098436 3.212556 4.403157 3.050308 1.093721 2.189494 5.312758 6.204443 5.654197 7.516036 7.257172 6.792846 8.833311 5.011123 4.514578 1.785287 0.000000 9.354494 9.142136 9.920330 3.033383 2.125432 4.322673 2.941002 2.182077 1.095242 5.291827 5.734003 6.130370 7.560198 6.891714 7.224970 8.897865 4.485538 4.852689 2.945220 2.330564 0.000000 8.167311 7.861200 8.920595 3.070856 2.128634 4.353088 2.973839 2.182246 1.095069 4.830265 5.065834 5.562443 6.584326 5.974694 6.401291 7.776174 4.704443 5.097522 2.328345 2.916654 1.774632 0.000000 7.833931 7.052432 7.546713 1.012601 3.232257 2.770765 2.123130 2.164585 3.283018 3.402571 4.625109 3.355364 5.540767 5.565437 4.565287 6.879626 3.740686 2.575904 2.577694 2.582477 3.976005 4.011979 0.000000 4.751739 5.537513 5.522233 4.585252 3.364730 2.717039 3.375414 5.385477 4.731395 2.160034 1.086508 3.404554 3.396499 2.147890 3.876227 4.647002 2.462085 3.691793 5.774291 6.311676 5.445279 4.894835 5.089838 0.000000 5.775485 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1.24842 1.28835 1.30291 1.37992 1.40432 1.46691 1.53812 1.79580 1.88201 2.21949 22.23412 22.40117 22.49198 22.52091 22.55649 22.56365 22.62944 22.63872 22.66961 22.71474 22.79303 31.47694 31.56735 52.91549 52.95299 53.07992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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9.2191 -24.9900 -0.9829 -941.8776 -912.6976 -176.4197 -9.7028 -24.1730 -4.7154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270231 0.000000 2.269801 2.260468 0.000000 7.265088 7.004689 7.752380 0.000000 7.920818 8.227024 8.460552 2.304810 0.000000 6.567197 6.538751 6.538550 2.530839 2.498423 0.000000 7.148159 7.180132 7.516297 1.400634 1.318835 1.513712 0.000000 8.113802 8.019338 8.897940 1.482317 2.479017 3.789506 2.351753 0.000000 8.623258 8.848248 9.397077 2.356249 1.508041 3.738186 2.262498 1.577158 0.000000 5.078950 5.049661 5.055175 3.128407 3.587162 1.527000 2.541952 4.424308 4.670090 0.000000 4.197130 4.713847 4.713871 3.632563 3.811052 2.555384 3.078712 4.614053 4.774052 1.419026 0.000000 4.874395 4.326595 4.335554 3.987567 4.870113 2.564468 3.695258 5.397176 5.875663 1.418160 2.440534 0.000000 2.433391 2.433473 2.434863 5.348119 6.127792 4.364383 5.161089 6.466276 6.986707 2.837481 2.440647 2.441259 0.000000 2.788558 3.542752 3.538722 4.751259 5.176710 3.855892 4.418906 5.688412 6.017944 2.459722 1.408619 2.822950 1.414056 0.000000 3.734512 3.004448 3.013209 5.029792 6.004042 3.863064 4.871585 6.343733 6.929306 2.460351 2.823918 1.409613 1.415096 2.452813 0.000000 1.412125 1.425327 1.424046 6.713301 7.563240 5.864208 6.621743 7.755151 8.349562 4.337282 3.823064 3.805577 1.499981 2.536518 2.509345 0.000000 6.938157 7.176510 6.868932 3.399580 2.553798 1.104213 2.108777 4.451416 4.012747 2.173464 2.904916 3.243106 4.851517 4.220345 4.462265 6.325872 0.000000 7.202501 6.870167 6.898532 2.844346 3.183057 1.106377 2.151114 4.198416 4.291147 2.168614 3.461602 2.641577 4.857679 4.627418 4.048743 6.326909 1.780738 0.000000 7.683848 7.683458 8.718260 2.150291 3.161339 4.383468 3.037440 1.108793 2.243247 4.695417 4.592872 5.658398 6.313984 5.473903 6.398806 7.476198 5.061894 4.930629 0.000000 9.018357 8.732537 9.733576 2.151176 3.304538 4.547191 3.171953 1.104398 2.244304 5.271041 5.609829 6.099298 7.322012 6.657845 7.077601 8.591220 5.247982 4.737052 1.795887 0.000000 9.679578 9.826165 10.352790 3.037272 2.136052 4.347748 2.953763 2.232647 1.105844 5.481214 5.745328 6.626819 7.950213 7.035045 7.775820 9.346185 4.540722 4.705340 3.051038 2.410038 0.000000 8.680373 9.136943 9.679339 3.202615 2.148300 4.469967 3.064355 2.243160 1.103524 5.224199 5.035909 6.511693 7.299536 6.186270 7.443506 8.585481 4.629399 5.176943 2.424201 2.943739 1.783850 0.000000 6.782308 6.263240 7.190396 1.018851 3.244787 2.787439 2.140750 2.211347 3.340741 2.973241 3.558615 3.517657 4.838007 4.465460 4.433129 6.131017 3.819862 2.951223 2.573923 2.689416 4.021044 4.111118 0.000000 4.834133 5.627100 5.624632 3.574812 3.231729 2.746933 2.867482 4.268215 4.156878 2.175039 1.095968 3.432457 3.434882 2.174023 3.919879 4.707756 2.873076 3.812748 4.205368 5.340672 5.159683 4.240705 3.773137 0.000000 5.851567 5.039169 5.048572 4.202137 5.183366 2.770321 3.963888 5.678252 6.183147 2.179262 3.435772 1.096097 3.432557 3.919031 2.169696 4.677736 3.463785 2.385357 6.097822 6.229984 6.791391 6.955244 3.712104 4.339983 0.000000 2.417433 3.797340 3.786538 5.430411 5.685693 4.731886 5.111456 6.160559 6.420262 3.451447 2.177554 3.916940 2.176743 1.094000 3.442544 2.752384 4.994734 5.596013 5.788790 7.172102 7.484011 6.404755 5.214759 2.509605 5.013012 0.000000 4.099443 2.863128 2.875081 5.856094 6.978101 4.740767 5.792988 7.203865 7.880222 3.451609 3.918839 2.177600 2.181059 3.444904 1.094921 2.712145 5.353133 4.733038 7.276233 7.849857 8.684113 8.447263 5.163758 5.014800 2.500437 4.346599 0.000000 1.3530009 0.2062200 0.1998885 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6157 LenP2D= 20627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -833.542009801107 -833.568866079229 -0.026856278122 -833.747635470894 -0.178769391665 -833.676466572192 0.071168898702 -833.805083548642 -0.128616976451 -833.809898053592 -0.004814504950 -833.810223922909 -0.000325869317 -833.810339755414 -0.000115832505 -833.810341608555 -0.000001853142 -833.810380565464 -0.000038956908 -833.810380778438 -0.000000212974 -833.810380775580 0.000000002857 -833.810380887723 -0.000000112143 -833.810380896444 -0.000000008720 -833.810380897467 -0.000000001024 -833.810380897558 -0.000000000090 -833.810380897578 -0.000000000020 -833.810380898 17 8.311675756953e+02 -4.110062120657e+03 1.368410944071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62714771e+00 9.71130292e-01 8.35044117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011004491 -0.035047759 -0.022063370 -0.000874274 0.040454026 -0.024229221 0.026593304 0.007031292 0.039761963 0.008206900 0.018558005 0.021978573 -0.004805693 -0.004183147 -0.004731547 -0.002674444 -0.003318759 0.010748837 0.011962919 -0.025363348 0.007990589 -0.012137536 0.015152516 -0.011398786 -0.006292860 -0.012010534 -0.015415758 -0.019107766 -0.005635813 0.009875003 0.006372265 -0.009160286 -0.007016346 0.008569108 0.011287591 0.001279442 0.005844424 -0.002656014 -0.005278207 0.001387450 -0.011451187 -0.007180982 0.003297100 0.014181464 0.005097242 -0.025155941 -0.008833565 0.005420108 -0.002387674 -0.002936541 -0.002848993 -0.000528704 0.003582416 0.005918949 0.000288453 0.008120093 -0.005343642 -0.007244526 0.005297991 0.001069350 -0.005277280 -0.004397921 -0.001890145 0.000131459 -0.002216476 -0.006470829 0.001886179 0.000858813 0.002942350 -0.004386101 -0.003344150 -0.000723851 -0.003242020 0.003301084 0.004265585 0.004636553 -0.001994034 -0.002809180 0.003934214 0.004724244 0.001052869 0.040454026 0.012106032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.828700190402 -833.828862818566 -0.000162628165 -833.828862286063 0.000000532503 -833.828863397630 -0.000001111567 -833.828927115816 -0.000063718185 -833.828927057302 0.000000058513 -833.828927272335 -0.000000215033 -833.828927349630 -0.000000077295 -833.828927377082 -0.000000027452 -833.828927377527 -0.000000000446 -833.828927377573 -0.000000000046 -833.828927377597 -0.000000000024 -833.828927378 12 8.299552687349e+02 -4.068088165508e+03 1.348134827395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.08302 0.00416 -0.01525 0.00111 0.00685 0.01830 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13102 0.86124 1.03067 0.90967 1.39875 1.34442 1.16885 0.48736 0.46695 0.36627 1.13104 0.86124 1.03051 0.91437 1.40364 1.10435 1.39811 0.48917 0.33469 0.50249 1.13104 0.86124 1.03069 0.91432 1.26740 1.37297 1.26565 0.41300 0.48344 0.42757 1.15916 0.83118 0.82123 0.72435 1.04748 0.98771 1.07059 0.29261 0.19978 0.30495 1.15990 0.83023 0.89112 0.77231 0.89650 1.07822 0.90228 0.09616 0.32384 0.16111 1.17419 0.81414 0.72086 0.71023 0.85573 0.95608 0.89903 0.06351 0.25930 0.16772 1.17451 0.81404 0.78094 0.28825 0.86613 0.81643 0.84073 0.03608 0.07427 0.07943 1.17436 0.81425 0.73417 0.62058 0.85139 0.91442 0.85297 0.13704 0.14969 0.12729 1.17437 0.81420 0.73670 0.64962 0.90401 0.82626 0.89492 0.16863 0.12564 0.18742 1.17445 0.81399 0.75905 0.40180 0.89000 0.80023 0.87485 -0.09809 0.04475 -0.15612 1.17437 0.81401 0.75113 0.56766 0.91534 0.81919 0.88281 0.09833 0.21827 0.11882 1.17439 0.81403 0.75096 0.56548 0.90380 0.81737 0.89332 0.09508 0.21356 0.21247 1.17428 0.81409 0.75475 0.40406 0.85943 0.86938 0.90453 -0.09909 0.08454 -0.05648 1.17439 0.81402 0.75255 0.57609 0.90808 0.80388 0.89912 0.05989 0.18591 0.19214 1.17439 0.81402 0.75442 0.54994 0.92197 0.81382 0.87386 0.12903 0.19743 0.08095 1.17490 0.81368 0.81642 0.35618 0.88836 0.69091 0.69975 0.10787 0.09097 0.09988 0.50379 0.23532 0.50882 0.26225 0.51546 0.26388 0.51592 0.25551 0.51400 0.25551 0.51480 0.25475 0.49343 0.20839 0.51223 0.22553 0.51495 0.23961 0.51148 0.22266 0.51241 0.22730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F N N C C C C C C C C C C C H H H H H H H H H H H -0.165199 -0.169604 -0.167324 -0.439040 -0.111667 -0.620786 0.229187 -0.376167 -0.481769 0.495073 -0.359930 -0.440456 0.290506 -0.366076 -0.309828 0.261074 0.260893 0.228937 0.220660 0.228573 0.230489 0.230449 0.298177 0.262246 0.245434 0.265862 0.260288 0.00000 -1.23486328e+00 8.73016411e-01 1.27703754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1387 2.2190 0.3246 3.8576 -109.7260 -94.3761 -85.3278 -10.8669 6.7474 3.3083 -13.2494 2.1005 11.1488 -10.8669 6.7474 3.3083 -39.8704 -1.6234 -5.5386 20.7252 30.8871 -23.2644 1.4687 -0.0439 -4.8660 8.8446 -5502.6466 -460.5049 -620.6831 -273.9272 81.4188 -154.8447 1.9278 -61.9756 21.5026 -1028.7822 -966.1246 -172.2159 12.6258 -11.8517 -20.3282 0 -833.8289274 5.837E-9 1.986E-5 -9.8505701,1.5617051,8.288865,-8.0793001,5.0165252,2.459643 C01 [X(C11H11F3N2)] -1.2348633 0.8730164 0.1277038 @ 0.000006807 -0.000023968 -0.000026983 0.000002830 0.000023677 -0.000022073 -0.000029403 0.000022895 -0.000019831 0.000000454 -0.000067063 0.000013925 -0.000022153 -0.000026911 -0.000008776 -0.000022957 -0.000010656 0.000002134 0.000035662 0.000064413 -0.000009586 -0.000010668 -0.000011985 0.000043307 0.000036717 0.000010178 -0.000007557 0.000016526 0.000041881 0.000009173 0.000015907 -0.000008351 -0.000006241 -0.000013634 0.000000832 -0.000002182 0.000011899 -0.000001612 0.000007979 -0.000026584 0.000003265 -0.000007539 0.000008074 -0.000007665 -0.000002812 0.000013722 -0.000020704 0.000071668 -0.000000287 0.000006877 -0.000006274 0.000001204 0.000014003 0.000000482 0.000005519 -0.000011647 -0.000016822 0.000007062 -0.000002858 -0.000017805 -0.000010907 -0.000014679 0.000002681 -0.000014545 -0.000002825 0.000006165 -0.000015287 0.000011542 -0.000006696 -0.000001869 0.000000762 0.000004704 0.000000594 0.000011551 -0.000004202 0.000003831 -0.000006667 0.000006618 0.000001485 0.000005714 -0.000003456 217.1263095999999 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000018218 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1263095999999 0 1 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24817.inp" -scrdir="/scratch/" chk=000018218-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000034 0.098530 0.033225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.773724e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.1690915046 182 428 182 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270231 0.000000 2.269801 2.260468 0.000000 7.265087 7.004689 7.752380 0.000000 7.920818 8.227025 8.460553 2.304811 0.000000 6.567197 6.538751 6.538550 2.530839 2.498423 0.000000 7.148160 7.180132 7.516298 1.400635 1.318835 1.513712 0.000000 8.113801 8.019338 8.897940 1.482317 2.479018 3.789506 2.351754 0.000000 8.623257 8.848248 9.397077 2.356249 1.508041 3.738186 2.262497 1.577159 0.000000 5.078950 5.049661 5.055175 3.128406 3.587162 1.527000 2.541952 4.424308 4.670089 0.000000 4.197129 4.713847 4.713871 3.632563 3.811053 2.555384 3.078712 4.614053 4.774052 1.419026 0.000000 4.874395 4.326596 4.335555 3.987567 4.870113 2.564468 3.695258 5.397176 5.875662 1.418160 2.440534 0.000000 2.433391 2.433473 2.434863 5.348119 6.127792 4.364382 5.161089 6.466276 6.986707 2.837481 2.440647 2.441259 0.000000 2.788558 3.542752 3.538723 4.751259 5.176710 3.855891 4.418906 5.688412 6.017944 2.459722 1.408619 2.822951 1.414056 0.000000 3.734512 3.004447 3.013209 5.029792 6.004043 3.863065 4.871586 6.343733 6.929306 2.460352 2.823919 1.409613 1.415096 2.452814 0.000000 1.412126 1.425326 1.424047 6.713300 7.563240 5.864207 6.621743 7.755150 8.349561 4.337282 3.823063 3.805577 1.499981 2.536518 2.509345 0.000000 6.938157 7.176510 6.868933 3.399581 2.553798 1.104212 2.108776 4.451416 4.012746 2.173464 2.904916 3.243107 4.851517 4.220345 4.462266 6.325872 0.000000 7.202500 6.870166 6.898532 2.844346 3.183057 1.106377 2.151114 4.198416 4.291147 2.168614 3.461602 2.641576 4.857679 4.627418 4.048743 6.326908 1.780738 0.000000 7.683848 7.683459 8.718261 2.150291 3.161339 4.383468 3.037441 1.108792 2.243247 4.695416 4.592872 5.658398 6.313984 5.473903 6.398806 7.476198 5.061894 4.930629 0.000000 9.018356 8.732537 9.733576 2.151176 3.304538 4.547191 3.171953 1.104397 2.244304 5.271041 5.609829 6.099298 7.322012 6.657844 7.077602 8.591219 5.247982 4.737052 1.795887 0.000000 9.679577 9.826165 10.352790 3.037272 2.136051 4.347748 2.953763 2.232647 1.105843 5.481213 5.745328 6.626818 7.950213 7.035044 7.775820 9.346184 4.540722 4.705340 3.051038 2.410037 0.000000 8.680373 9.136943 9.679340 3.202615 2.148300 4.469968 3.064355 2.243160 1.103524 5.224199 5.035910 6.511694 7.299537 6.186270 7.443507 8.585481 4.629399 5.176944 2.424200 2.943739 1.783850 0.000000 6.782308 6.263240 7.190396 1.018851 3.244788 2.787440 2.140751 2.211346 3.340740 2.973241 3.558615 3.517658 4.838007 4.465460 4.433129 6.131016 3.819863 2.951223 2.573923 2.689416 4.021043 4.111118 0.000000 4.834133 5.627101 5.624632 3.574811 3.231729 2.746932 2.867481 4.268214 4.156877 2.175039 1.095968 3.432457 3.434882 2.174023 3.919880 4.707756 2.873076 3.812748 4.205367 5.340671 5.159682 4.240705 3.773136 0.000000 5.851567 5.039168 5.048572 4.202137 5.183367 2.770320 3.963888 5.678252 6.183147 2.179262 3.435771 1.096096 3.432557 3.919031 2.169696 4.677735 3.463785 2.385357 6.097822 6.229984 6.791390 6.955245 3.712104 4.339983 0.000000 2.417433 3.797341 3.786539 5.430411 5.685693 4.731886 5.111456 6.160558 6.420261 3.451447 2.177554 3.916941 2.176743 1.094000 3.442544 2.752385 4.994734 5.596013 5.788790 7.172102 7.484011 6.404755 5.214758 2.509606 5.013012 0.000000 4.099443 2.863128 2.875081 5.856093 6.978101 4.740767 5.792988 7.203864 7.880222 3.451609 3.918839 2.177600 2.181059 3.444904 1.094920 2.712145 5.353133 4.733037 7.276233 7.849857 8.684113 8.447263 5.163758 5.014799 2.500436 4.346599 0.000000 C11H11F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:11,12,14,15,8,9,6,10,13,7,16,1,2,3,4,5/E:(1,2)(3,4)(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,16.2/rA:27FFFNN2CC3CCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4s5s6;s4;s5s8;s6;s10;s10;;s11s13;s12s13;s1s2s3s13;s6;s6;s8;s8;s9;s9;s4;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3530007 0.2062200 0.1998885 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6157 LenP2D= 20627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -833.573166193377 -833.660552431952 -0.087386238575 -833.770055594333 -0.109503162381 -833.287227632201 0.482827962132 -833.771062550508 -0.483834918307 -833.828372618623 -0.057310068115 -833.828756930866 -0.000384312243 -833.828879131950 -0.000122201084 -833.828881232076 -0.000002100126 -833.828938001175 -0.000056769100 -833.828937497270 0.000000503906 -833.828938237057 -0.000000739788 -833.828938291038 -0.000000053981 -833.828938329256 -0.000000038218 -833.828938332154 -0.000000002897 -833.828938332422 -0.000000000268 -833.828938332420 0.000000000002 -833.828938332 17 8.299551456965e+02 -4.068087797490e+03 1.348134621957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 4160749568 MDV= 4021959214 LenX= 4021959214 LenY= 4021925649 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741829. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 2.59D+02 8.05D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 6.61D+01 2.39D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 2.44D-01 5.27D-02. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 1.87D-04 1.90D-03. 59 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 2.33D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 2.88D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.00D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.398 -2.944 113.091 -13.268 11.747 101.585 273.902 1.789 212.913 -46.085 42.526 204.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.700S 2017-04-27T13:40:06.000+02:00 -24.30825 -24.30015 -24.30005 -14.01950 -13.97495 -10.15306 -9.97044 -9.95193 -9.94615 -9.94178 -9.93962 -9.93782 -9.93298 -9.92899 -9.92528 -9.92375 -1.18709 -1.11386 -1.10548 -0.90199 -0.81494 -0.78138 -0.75246 -0.70585 -0.70369 -0.66094 -0.62003 -0.58218 -0.56764 -0.55976 -0.52203 -0.51798 -0.51391 -0.51352 -0.47706 -0.44995 -0.43737 -0.43028 -0.41976 -0.40334 -0.39601 -0.38993 -0.38756 -0.37721 -0.36758 -0.36353 -0.35841 -0.35427 -0.34400 -0.34261 -0.34185 -0.33529 -0.33189 -0.32254 -0.29215 -0.25601 -0.24969 -0.21206 -0.18252 -0.08151 -0.06567 -0.01298 0.03052 0.03579 0.04242 0.04801 0.07977 0.08534 0.09248 0.10345 0.10359 0.11013 0.13309 0.13533 0.14001 0.14692 0.15078 0.15323 0.16370 0.16924 0.18060 0.18571 0.20655 0.20915 0.23124 0.23984 0.24512 0.24842 0.25483 0.25970 0.27885 0.28842 0.29172 0.30252 0.31337 0.31633 0.32426 0.32738 0.33604 0.35154 0.35448 0.36564 0.37220 0.37676 0.38460 0.38856 0.39190 0.40701 0.40992 0.41564 0.41866 0.43362 0.45896 0.48521 0.48861 0.50539 0.52388 0.52937 0.56855 0.58099 0.60216 0.60390 0.62023 0.63790 0.64548 0.65817 0.69622 0.72075 0.75390 0.76492 0.76647 0.80308 0.83864 0.85257 0.87249 0.88229 0.90845 0.91504 0.93346 0.94025 0.94613 0.95309 0.97314 0.99670 1.00251 1.02244 1.03500 1.04613 1.05589 1.07293 1.08607 1.12054 1.13767 1.15309 1.16711 1.19197 1.24045 1.30502 1.32160 1.38230 1.40118 1.44239 1.54136 1.76286 1.85946 2.18854 22.22690 22.40062 22.48951 22.51758 22.53299 22.55382 22.60902 22.61536 22.65972 22.70100 22.75648 31.48002 31.56953 52.89623 52.93542 53.06130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F N N C C C C C C C C C C C H H H H H H H H H H H -0.165192 -0.169590 -0.167320 -0.439052 -0.111685 -0.620853 0.229248 -0.376137 -0.481794 0.494910 -0.359817 -0.440425 0.290498 -0.366169 -0.309740 0.261021 0.260927 0.228949 0.220666 0.228567 0.230489 0.230457 0.298180 0.262222 0.245448 0.265898 0.260296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F N N C C C C C C C C C C C -0.165192 -0.169590 -0.167320 -0.140872 -0.111685 -0.130977 0.229248 0.073096 -0.020847 0.494910 -0.097596 -0.194977 0.290498 -0.100271 -0.049445 0.261021 0.00000 1.19245498e+00 1.15321284e-01 9.31800252e-01 1.71397788e+02 -2.94418384e+00 1.13091441e+02 -1.32678583e+01 1.17467003e+01 1.01585385e+02 -16.5409 -6.6509 -0.0009 -0.0004 -0.0001 4.4496 14.2529 19.0145 28.2213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7083 15.7901 27.9475 42.1315 93.7382 117.4335 151.5828 208.0704 222.9329 270.0303 325.1419 335.0764 372.9130 378.1739 386.6881 402.2883 457.6980 515.6001 549.5755 565.8621 610.7547 633.3575 687.7895 695.9664 724.2394 756.9400 807.8927 828.1107 845.8680 859.6964 896.0380 900.3747 945.4363 965.6970 980.0611 988.2400 991.3070 993.7095 1020.9645 1033.8763 1044.7933 1079.2924 1129.1393 1162.3760 1170.3711 1195.9684 1209.7842 1211.1399 1256.1482 1276.9251 1283.7528 1288.3726 1308.4747 1324.5651 1385.8521 1411.6958 1441.1948 1456.8993 1468.0712 1503.8396 1508.3568 1585.1095 1601.3192 1625.0168 2967.5732 3002.8918 3003.1833 3037.0649 3066.4228 3067.7906 3132.9654 3137.7001 3160.5325 3170.6242 3587.4630 8.9002 3.7246 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